REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ekb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRML GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 E N 4.743 125.007 120.200 0.107 0.000 2.351 2 E HA 0.382 4.729 4.350 -0.006 0.000 0.266 2 E C -1.770 174.925 176.600 0.159 0.000 1.031 2 E CA 0.228 56.698 56.400 0.117 0.000 0.911 2 E CB 0.596 30.395 29.700 0.165 0.000 0.986 2 E HN 0.557 nan 8.360 nan 0.000 0.446 3 L N 5.074 126.355 121.223 0.096 0.000 2.410 3 L HA 0.439 4.776 4.340 -0.006 0.000 0.270 3 L C -1.201 175.682 176.870 0.021 0.000 0.983 3 L CA -0.992 53.919 54.840 0.119 0.000 0.822 3 L CB 1.385 43.472 42.059 0.047 0.000 1.285 3 L HN 0.593 nan 8.230 nan 0.000 0.409 4 W N 4.050 125.320 121.300 -0.049 0.000 2.429 4 W HA 0.642 5.300 4.660 -0.003 0.000 0.314 4 W C -0.934 175.485 176.519 -0.166 0.000 1.062 4 W CA -0.289 56.996 57.345 -0.100 0.000 1.211 4 W CB 1.396 30.782 29.460 -0.123 0.000 1.305 4 W HN 0.131 nan 8.180 nan 0.000 0.476 5 L N 4.109 125.322 121.223 -0.017 0.000 2.333 5 L HA 0.606 4.943 4.340 -0.006 0.000 0.280 5 L C -0.353 176.450 176.870 -0.112 0.000 1.004 5 L CA -0.831 53.956 54.840 -0.088 0.000 0.820 5 L CB 1.430 43.440 42.059 -0.082 0.000 1.247 5 L HN 0.046 nan 8.230 nan 0.000 0.416 6 V N 3.161 122.949 119.914 -0.210 0.000 2.417 6 V HA 0.477 4.594 4.120 -0.006 0.000 0.291 6 V C 0.103 176.145 176.094 -0.086 0.000 1.024 6 V CA -0.769 61.424 62.300 -0.180 0.000 0.861 6 V CB 1.685 33.264 31.823 -0.407 0.000 0.985 6 V HN 0.687 nan 8.190 nan 0.000 0.436 7 R N 3.517 123.979 120.500 -0.063 0.000 2.265 7 R HA 0.324 4.660 4.340 -0.006 0.000 0.314 7 R C 0.210 176.448 176.300 -0.104 0.000 1.053 7 R CA -0.596 55.431 56.100 -0.121 0.000 0.931 7 R CB 0.484 30.704 30.300 -0.133 0.000 1.024 7 R HN 0.998 nan 8.270 nan 0.000 0.457 8 H N 1.908 120.969 119.070 -0.015 0.000 2.913 8 H HA 0.193 4.745 4.556 -0.006 0.000 0.365 8 H C 0.538 175.884 175.328 0.031 0.000 1.155 8 H CA 0.028 56.081 56.048 0.008 0.000 1.417 8 H CB 0.256 29.971 29.762 -0.079 0.000 1.386 8 H HN 0.733 nan 8.280 nan 0.000 0.614 9 G N 0.580 109.526 108.800 0.243 0.000 2.664 9 G HA2 0.148 4.105 3.960 -0.006 0.000 0.242 9 G HA3 0.148 4.105 3.960 -0.006 0.000 0.242 9 G C -0.469 174.579 174.900 0.247 0.000 1.225 9 G CA -0.307 44.897 45.100 0.172 0.000 0.849 9 G HN 0.986 nan 8.290 nan 0.000 0.581 10 E N -0.994 119.293 120.200 0.145 0.000 2.418 10 E HA 0.383 4.730 4.350 -0.006 0.000 0.261 10 E C 0.358 177.041 176.600 0.138 0.000 1.070 10 E CA -0.110 56.378 56.400 0.147 0.000 0.931 10 E CB 0.526 30.282 29.700 0.094 0.000 0.954 10 E HN 0.489 nan 8.360 nan 0.000 0.439 11 T N -0.441 114.203 114.554 0.149 0.000 2.910 11 T HA 0.286 4.632 4.350 -0.006 0.000 0.287 11 T C 1.100 175.867 174.700 0.112 0.000 1.050 11 T CA -0.978 61.174 62.100 0.088 0.000 1.011 11 T CB 0.692 69.589 68.868 0.049 0.000 1.195 11 T HN 0.505 nan 8.240 nan 0.000 0.540 12 L N -0.867 120.404 121.223 0.080 0.000 2.079 12 L HA -0.032 4.305 4.340 -0.006 0.000 0.210 12 L C 2.134 179.192 176.870 0.314 0.000 1.081 12 L CA 1.343 56.274 54.840 0.152 0.000 0.752 12 L CB -0.399 41.734 42.059 0.123 0.000 0.896 12 L HN 0.681 nan 8.230 nan 0.000 0.433 13 W N 0.197 121.531 121.300 0.057 0.000 2.721 13 W HA -0.106 4.551 4.660 -0.006 0.000 0.245 13 W C 2.302 178.852 176.519 0.052 0.000 1.276 13 W CA 0.640 58.017 57.345 0.055 0.000 1.342 13 W CB -1.104 28.395 29.460 0.065 0.000 1.135 13 W HN 0.299 nan 8.180 nan 0.000 0.654 14 N N 1.200 120.057 118.700 0.262 0.000 2.109 14 N HA -0.165 4.572 4.740 -0.006 0.000 0.188 14 N C 2.063 177.633 175.510 0.100 0.000 1.034 14 N CA 2.158 55.301 53.050 0.155 0.000 0.846 14 N CB -0.301 38.263 38.487 0.128 0.000 1.010 14 N HN 0.197 nan 8.380 nan 0.000 0.425 15 R N 0.237 120.800 120.500 0.104 0.000 2.115 15 R HA 0.031 4.367 4.340 -0.006 0.000 0.230 15 R C 1.390 177.729 176.300 0.066 0.000 1.111 15 R CA 1.367 57.511 56.100 0.072 0.000 0.976 15 R CB -0.445 29.898 30.300 0.071 0.000 0.870 15 R HN 0.337 nan 8.270 nan 0.000 0.445 16 E N 0.489 120.744 120.200 0.092 0.000 2.358 16 E HA 0.031 4.378 4.350 -0.006 0.000 0.195 16 E C 0.488 177.082 176.600 -0.009 0.000 1.010 16 E CA 0.436 56.864 56.400 0.048 0.000 0.856 16 E CB 0.190 29.933 29.700 0.071 0.000 0.795 16 E HN 0.664 nan 8.360 nan 0.000 0.504 17 G N 2.244 111.048 108.800 0.006 0.000 2.256 17 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.272 17 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.272 17 G C -0.214 174.637 174.900 -0.082 0.000 1.076 17 G CA 0.214 45.306 45.100 -0.013 0.000 0.882 17 G HN 0.097 nan 8.290 nan 0.000 0.497 18 R N -0.641 119.736 120.500 -0.205 0.000 2.532 18 R HA 0.547 4.883 4.340 -0.006 0.000 0.295 18 R C 0.698 176.810 176.300 -0.313 0.000 0.968 18 R CA -1.171 54.642 56.100 -0.478 0.000 0.916 18 R CB 0.653 30.193 30.300 -1.267 0.000 1.124 18 R HN 0.188 nan 8.270 nan 0.000 0.463 19 M N 3.596 122.972 119.600 -0.373 0.000 2.356 19 M HA 0.052 4.528 4.480 -0.006 0.000 0.348 19 M C -0.459 175.823 176.300 -0.030 0.000 1.595 19 M CA -0.156 54.885 55.300 -0.432 0.000 1.095 19 M CB -0.577 31.491 32.600 -0.888 0.000 1.963 19 M HN 0.308 nan 8.290 nan 0.000 0.459 20 L N 4.457 125.864 121.223 0.305 0.000 2.295 20 L HA 0.649 4.985 4.340 -0.006 0.000 0.281 20 L C 0.388 177.648 176.870 0.650 0.000 1.018 20 L CA 0.333 55.545 54.840 0.621 0.000 0.841 20 L CB 0.884 43.293 42.059 0.584 0.000 1.218 20 L HN 0.763 nan 8.230 nan 0.000 0.424 21 G N 3.069 112.262 108.800 0.656 0.000 2.583 21 G HA2 0.035 3.991 3.960 -0.006 0.000 0.214 21 G HA3 0.035 3.991 3.960 -0.006 0.000 0.214 21 G C -0.083 175.066 174.900 0.415 0.000 2.072 21 G CA 0.011 45.377 45.100 0.443 0.000 0.745 21 G HN 0.582 nan 8.290 nan 0.000 0.762 22 W N 2.256 123.605 121.300 0.082 0.000 3.256 22 W HA 0.371 5.027 4.660 -0.005 0.000 0.269 22 W C 0.560 177.074 176.519 -0.009 0.000 1.310 22 W CA -0.726 56.591 57.345 -0.046 0.000 1.673 22 W CB -0.940 28.396 29.460 -0.207 0.000 1.115 22 W HN -0.044 nan 8.180 nan 0.000 0.686 23 T N 1.347 116.062 114.554 0.267 0.000 2.817 23 T HA -0.074 4.273 4.350 -0.006 0.000 0.295 23 T C -0.097 174.595 174.700 -0.014 0.000 0.958 23 T CA 0.220 62.385 62.100 0.108 0.000 1.157 23 T CB 0.623 69.534 68.868 0.072 0.000 0.898 23 T HN -0.166 nan 8.240 nan 0.000 0.536 24 D N 4.351 124.721 120.400 -0.051 0.000 2.551 24 D HA 0.204 4.840 4.640 -0.006 0.000 0.223 24 D C -0.044 176.169 176.300 -0.145 0.000 1.144 24 D CA -0.121 53.827 54.000 -0.086 0.000 1.025 24 D CB -0.328 40.429 40.800 -0.072 0.000 1.085 24 D HN 0.410 nan 8.370 nan 0.000 0.506 25 L N 3.087 124.187 121.223 -0.204 0.000 2.399 25 L HA 0.484 4.820 4.340 -0.006 0.000 0.266 25 L C -1.721 175.047 176.870 -0.171 0.000 1.114 25 L CA -1.719 52.971 54.840 -0.248 0.000 0.804 25 L CB 1.187 43.009 42.059 -0.394 0.000 1.146 25 L HN 0.211 nan 8.230 nan 0.000 0.451 26 P HA 0.274 nan 4.420 nan 0.000 0.280 26 P C -0.832 176.421 177.300 -0.080 0.000 1.272 26 P CA -0.647 62.392 63.100 -0.101 0.000 0.819 26 P CB 1.208 32.861 31.700 -0.080 0.000 1.122 27 L N 0.519 121.709 121.223 -0.055 0.000 2.464 27 L HA 0.242 4.578 4.340 -0.006 0.000 0.264 27 L C 1.624 178.491 176.870 -0.006 0.000 1.199 27 L CA -0.153 54.678 54.840 -0.016 0.000 0.818 27 L CB 0.196 42.254 42.059 -0.003 0.000 1.102 27 L HN 0.512 nan 8.230 nan 0.000 0.473 28 T N -1.671 112.893 114.554 0.017 0.000 2.849 28 T HA 0.402 4.748 4.350 -0.006 0.000 0.276 28 T C 1.070 175.780 174.700 0.017 0.000 0.971 28 T CA -0.184 61.927 62.100 0.018 0.000 0.949 28 T CB 1.382 70.270 68.868 0.034 0.000 1.093 28 T HN 0.613 nan 8.240 nan 0.000 0.545 29 A N 0.055 122.885 122.820 0.016 0.000 1.933 29 A HA -0.061 4.256 4.320 -0.006 0.000 0.218 29 A C 2.239 179.836 177.584 0.020 0.000 1.175 29 A CA 1.988 54.033 52.037 0.014 0.000 0.628 29 A CB -1.180 17.828 19.000 0.013 0.000 0.814 29 A HN 0.934 nan 8.150 nan 0.000 0.444 30 E N 0.144 120.359 120.200 0.026 0.000 2.152 30 E HA -0.009 4.337 4.350 -0.006 0.000 0.192 30 E C 1.954 178.577 176.600 0.038 0.000 0.983 30 E CA 1.340 57.758 56.400 0.031 0.000 0.818 30 E CB -0.825 28.895 29.700 0.033 0.000 0.758 30 E HN 0.390 nan 8.360 nan 0.000 0.467 31 G N 0.504 109.330 108.800 0.043 0.000 2.422 31 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.218 31 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.218 31 G C 1.388 176.316 174.900 0.048 0.000 1.146 31 G CA 0.818 45.952 45.100 0.057 0.000 0.769 31 G HN 0.358 nan 8.290 nan 0.000 0.547 32 E N 0.573 120.792 120.200 0.031 0.000 2.107 32 E HA 0.023 4.370 4.350 -0.006 0.000 0.191 32 E C 2.940 179.556 176.600 0.026 0.000 0.982 32 E CA 0.596 57.009 56.400 0.021 0.000 0.809 32 E CB -0.159 29.547 29.700 0.008 0.000 0.756 32 E HN 0.402 nan 8.360 nan 0.000 0.459 33 A N 1.652 124.488 122.820 0.027 0.000 1.908 33 A HA -0.276 4.041 4.320 -0.006 0.000 0.218 33 A C 2.097 179.704 177.584 0.037 0.000 1.181 33 A CA 1.526 53.580 52.037 0.028 0.000 0.627 33 A CB -0.482 18.534 19.000 0.025 0.000 0.818 33 A HN 0.188 nan 8.150 nan 0.000 0.445 34 Q N -0.601 119.226 119.800 0.045 0.000 2.050 34 Q HA -0.089 4.247 4.340 -0.006 0.000 0.202 34 Q C 2.435 178.477 176.000 0.069 0.000 0.980 34 Q CA 1.410 57.246 55.803 0.055 0.000 0.840 34 Q CB -0.427 28.345 28.738 0.058 0.000 0.898 34 Q HN 0.671 nan 8.270 nan 0.000 0.424 35 A N 1.463 124.325 122.820 0.070 0.000 1.933 35 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 35 A C 2.032 179.661 177.584 0.076 0.000 1.175 35 A CA 1.277 53.364 52.037 0.082 0.000 0.628 35 A CB -0.380 18.652 19.000 0.053 0.000 0.814 35 A HN 0.203 nan 8.150 nan 0.000 0.444 36 R N -0.799 119.731 120.500 0.051 0.000 2.092 36 R HA -0.031 4.305 4.340 -0.006 0.000 0.231 36 R C 2.247 178.578 176.300 0.052 0.000 1.119 36 R CA 1.172 57.297 56.100 0.042 0.000 0.970 36 R CB -0.280 30.035 30.300 0.024 0.000 0.864 36 R HN 0.471 nan 8.270 nan 0.000 0.440 37 R N 0.637 121.170 120.500 0.055 0.000 2.189 37 R HA -0.035 4.301 4.340 -0.006 0.000 0.223 37 R C 2.081 178.425 176.300 0.074 0.000 1.092 37 R CA 0.770 56.903 56.100 0.055 0.000 0.989 37 R CB -0.173 30.157 30.300 0.050 0.000 0.876 37 R HN 0.233 nan 8.270 nan 0.000 0.457 38 L N 0.731 122.016 121.223 0.103 0.000 2.291 38 L HA -0.040 4.297 4.340 -0.006 0.000 0.214 38 L C 1.140 178.102 176.870 0.153 0.000 1.120 38 L CA 0.557 55.482 54.840 0.140 0.000 0.799 38 L CB -0.213 41.966 42.059 0.200 0.000 0.925 38 L HN 0.035 nan 8.230 nan 0.000 0.446 39 K N 0.719 121.192 120.400 0.122 0.000 2.412 39 K HA 0.161 4.478 4.320 -0.006 0.000 0.284 39 K C 0.958 177.587 176.600 0.048 0.000 1.046 39 K CA 0.841 57.182 56.287 0.089 0.000 0.999 39 K CB 0.283 32.806 32.500 0.040 0.000 0.941 39 K HN 0.209 nan 8.250 nan 0.000 0.474 40 G N 2.493 111.312 108.800 0.031 0.000 2.175 40 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.244 40 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.244 40 G C 0.494 175.403 174.900 0.014 0.000 0.982 40 G CA 0.273 45.376 45.100 0.004 0.000 0.641 40 G HN 0.765 nan 8.290 nan 0.000 0.527 41 A N -0.726 122.118 122.820 0.039 0.000 2.324 41 A HA 0.767 5.084 4.320 -0.006 0.000 0.220 41 A C 0.840 178.408 177.584 -0.026 0.000 1.209 41 A CA 0.468 52.524 52.037 0.031 0.000 0.918 41 A CB 0.364 19.405 19.000 0.068 0.000 0.959 41 A HN 0.552 nan 8.150 nan 0.000 0.507 42 L N 1.655 122.868 121.223 -0.017 0.000 2.331 42 L HA 0.420 4.756 4.340 -0.006 0.000 0.275 42 L C -2.115 174.637 176.870 -0.197 0.000 1.022 42 L CA -2.244 52.490 54.840 -0.176 0.000 0.812 42 L CB 1.493 43.571 42.059 0.031 0.000 1.257 42 L HN 0.111 nan 8.230 nan 0.000 0.435 43 P HA 0.090 nan 4.420 nan 0.000 0.274 43 P C -0.815 176.455 177.300 -0.050 0.000 1.237 43 P CA -0.459 62.444 63.100 -0.328 0.000 0.793 43 P CB 0.888 32.250 31.700 -0.563 0.000 0.977 44 S N 1.555 117.234 115.700 -0.035 0.000 3.036 44 S HA 0.329 4.795 4.470 -0.006 0.000 0.301 44 S C 0.325 174.955 174.600 0.050 0.000 1.205 44 S CA -0.317 57.891 58.200 0.014 0.000 0.999 44 S CB -0.923 62.245 63.200 -0.055 0.000 1.337 44 S HN 0.273 nan 8.310 nan 0.000 0.515 45 L N 2.194 123.498 121.223 0.135 0.000 2.303 45 L HA 0.585 4.922 4.340 -0.006 0.000 0.256 45 L C -2.487 174.459 176.870 0.127 0.000 1.034 45 L CA -2.986 51.914 54.840 0.100 0.000 0.832 45 L CB 1.180 43.283 42.059 0.073 0.000 1.403 45 L HN 0.170 nan 8.230 nan 0.000 0.419 46 P HA 0.139 nan 4.420 nan 0.000 0.266 46 P C -1.234 176.008 177.300 -0.097 0.000 1.195 46 P CA 0.030 63.108 63.100 -0.037 0.000 0.768 46 P CB 0.649 32.334 31.700 -0.026 0.000 0.838 47 A N 2.997 125.699 122.820 -0.196 0.000 2.350 47 A HA 0.781 5.097 4.320 -0.006 0.000 0.324 47 A C -1.128 176.241 177.584 -0.358 0.000 1.118 47 A CA -0.374 51.591 52.037 -0.120 0.000 0.783 47 A CB 0.540 19.633 19.000 0.155 0.000 1.236 47 A HN 0.379 nan 8.150 nan 0.000 0.457 48 F N 0.436 120.525 119.950 0.233 0.000 2.588 48 F HA 0.764 5.289 4.527 -0.004 0.000 0.314 48 F C 0.531 176.483 175.800 0.253 0.000 1.069 48 F CA -0.320 57.853 58.000 0.289 0.000 0.931 48 F CB 2.637 41.864 39.000 0.378 0.000 1.260 48 F HN 0.564 nan 8.300 nan 0.000 0.465 49 S N 0.505 116.443 115.700 0.396 0.000 2.556 49 S HA 0.528 4.994 4.470 -0.006 0.000 0.271 49 S C -0.827 173.870 174.600 0.162 0.000 1.135 49 S CA -0.627 57.731 58.200 0.263 0.000 0.858 49 S CB 1.589 64.905 63.200 0.192 0.000 1.114 49 S HN 0.791 nan 8.310 nan 0.000 0.468 50 S N 1.142 116.916 115.700 0.123 0.000 2.573 50 S HA 0.106 4.572 4.470 -0.006 0.000 0.277 50 S C 0.954 175.587 174.600 0.056 0.000 1.346 50 S CA 0.463 58.725 58.200 0.103 0.000 1.034 50 S CB 0.232 63.602 63.200 0.284 0.000 0.879 50 S HN 0.792 nan 8.310 nan 0.000 0.528 51 D N 3.011 123.405 120.400 -0.009 0.000 2.340 51 D HA 0.002 4.639 4.640 -0.006 0.000 0.220 51 D C 0.546 176.809 176.300 -0.062 0.000 1.039 51 D CA 0.063 54.032 54.000 -0.051 0.000 0.866 51 D CB -0.381 40.361 40.800 -0.098 0.000 0.913 51 D HN 0.456 nan 8.370 nan 0.000 0.523 52 L N 1.056 122.261 121.223 -0.030 0.000 2.453 52 L HA -0.001 4.336 4.340 -0.006 0.000 0.272 52 L C 1.805 178.646 176.870 -0.049 0.000 1.182 52 L CA -0.722 54.096 54.840 -0.037 0.000 0.858 52 L CB 0.879 42.959 42.059 0.034 0.000 1.120 52 L HN -0.079 nan 8.230 nan 0.000 0.474 53 L N 4.337 125.515 121.223 -0.076 0.000 2.030 53 L HA -0.291 4.045 4.340 -0.006 0.000 0.222 53 L C 2.868 179.672 176.870 -0.111 0.000 1.082 53 L CA 2.240 57.028 54.840 -0.088 0.000 0.785 53 L CB -0.563 41.443 42.059 -0.089 0.000 0.895 53 L HN 0.788 nan 8.230 nan 0.000 0.439 54 R N -0.611 119.793 120.500 -0.160 0.000 2.127 54 R HA -0.120 4.217 4.340 -0.006 0.000 0.238 54 R C 1.994 178.165 176.300 -0.216 0.000 1.134 54 R CA 1.471 57.427 56.100 -0.240 0.000 0.975 54 R CB -1.026 28.992 30.300 -0.470 0.000 0.865 54 R HN 0.460 nan 8.270 nan 0.000 0.447 55 A N 1.838 124.541 122.820 -0.195 0.000 1.855 55 A HA -0.020 4.296 4.320 -0.006 0.000 0.213 55 A C 2.275 179.817 177.584 -0.070 0.000 1.195 55 A CA 0.863 52.844 52.037 -0.093 0.000 0.610 55 A CB -0.365 18.584 19.000 -0.086 0.000 0.837 55 A HN 0.291 nan 8.150 nan 0.000 0.444 56 R N -0.852 119.602 120.500 -0.077 0.000 2.096 56 R HA -0.206 4.130 4.340 -0.006 0.000 0.240 56 R C 2.429 178.644 176.300 -0.142 0.000 1.139 56 R CA 1.886 57.925 56.100 -0.101 0.000 0.952 56 R CB -0.340 29.914 30.300 -0.076 0.000 0.854 56 R HN 0.439 nan 8.270 nan 0.000 0.436 57 R N 0.598 121.030 120.500 -0.113 0.000 2.120 57 R HA -0.071 4.265 4.340 -0.006 0.000 0.234 57 R C 1.915 178.145 176.300 -0.116 0.000 1.123 57 R CA 1.958 57.997 56.100 -0.102 0.000 0.975 57 R CB -0.656 29.599 30.300 -0.075 0.000 0.866 57 R HN 0.119 nan 8.270 nan 0.000 0.446 58 T N 0.065 114.550 114.554 -0.114 0.000 2.777 58 T HA -0.044 4.303 4.350 -0.006 0.000 0.266 58 T C 1.746 176.244 174.700 -0.337 0.000 1.040 58 T CA 1.425 63.471 62.100 -0.090 0.000 1.141 58 T CB -0.441 68.470 68.868 0.072 0.000 0.868 58 T HN 0.428 nan 8.240 nan 0.000 0.444 59 A N 1.277 123.664 122.820 -0.721 0.000 1.902 59 A HA -0.146 4.170 4.320 -0.006 0.000 0.217 59 A C 2.200 179.475 177.584 -0.515 0.000 1.181 59 A CA 1.946 53.145 52.037 -1.397 0.000 0.623 59 A CB -0.580 17.715 19.000 -1.175 0.000 0.818 59 A HN 0.626 nan 8.150 nan 0.000 0.443 60 E N -0.131 119.899 120.200 -0.284 0.000 2.028 60 E HA -0.139 4.208 4.350 -0.006 0.000 0.191 60 E C 1.871 178.417 176.600 -0.091 0.000 0.988 60 E CA 1.060 57.377 56.400 -0.139 0.000 0.799 60 E CB -0.220 29.415 29.700 -0.108 0.000 0.755 60 E HN 0.598 nan 8.360 nan 0.000 0.447 61 L N 0.364 121.537 121.223 -0.084 0.000 2.275 61 L HA -0.081 4.255 4.340 -0.006 0.000 0.215 61 L C 2.186 179.059 176.870 0.005 0.000 1.119 61 L CA 0.680 55.499 54.840 -0.035 0.000 0.790 61 L CB -0.192 41.854 42.059 -0.021 0.000 0.919 61 L HN 0.197 nan 8.230 nan 0.000 0.443 62 A N -0.462 122.371 122.820 0.022 0.000 2.278 62 A HA 0.329 4.646 4.320 -0.006 0.000 0.212 62 A C 1.638 179.344 177.584 0.202 0.000 1.213 62 A CA 0.623 52.768 52.037 0.180 0.000 0.840 62 A CB -0.432 18.762 19.000 0.322 0.000 0.866 62 A HN 0.489 nan 8.150 nan 0.000 0.489 63 G N -1.996 106.820 108.800 0.027 0.000 2.136 63 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.242 63 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.242 63 G C -0.127 174.596 174.900 -0.294 0.000 0.989 63 G CA 0.300 45.319 45.100 -0.134 0.000 0.682 63 G HN 0.338 nan 8.290 nan 0.000 0.522 64 F N 0.215 120.099 119.950 -0.110 0.000 2.523 64 F HA 0.722 5.247 4.527 -0.003 0.000 0.329 64 F C 0.762 176.483 175.800 -0.131 0.000 1.061 64 F CA -0.755 57.186 58.000 -0.098 0.000 0.967 64 F CB 2.453 41.412 39.000 -0.069 0.000 1.218 64 F HN -0.055 nan 8.300 nan 0.000 0.480 65 S N 2.336 118.098 115.700 0.104 0.000 2.204 65 S HA 0.274 4.741 4.470 -0.006 0.000 0.147 65 S C -2.553 172.067 174.600 0.032 0.000 1.711 65 S CA -0.918 57.293 58.200 0.018 0.000 1.274 65 S CB 0.024 63.214 63.200 -0.017 0.000 1.257 65 S HN 0.328 nan 8.310 nan 0.000 0.404 66 P HA 0.247 nan 4.420 nan 0.000 0.274 66 P C -0.482 176.827 177.300 0.014 0.000 1.237 66 P CA -0.600 62.518 63.100 0.030 0.000 0.793 66 P CB 0.843 32.597 31.700 0.091 0.000 0.977 67 R N 1.754 122.267 120.500 0.021 0.000 2.254 67 R HA 0.360 4.696 4.340 -0.006 0.000 0.318 67 R C -0.129 176.272 176.300 0.169 0.000 1.031 67 R CA -0.579 55.568 56.100 0.079 0.000 0.905 67 R CB 0.034 30.430 30.300 0.160 0.000 1.050 67 R HN 0.437 nan 8.270 nan 0.000 0.456 68 L N 5.091 126.317 121.223 0.004 0.000 2.380 68 L HA 0.245 4.581 4.340 -0.006 0.000 0.273 68 L C -0.816 175.959 176.870 -0.159 0.000 1.138 68 L CA -0.099 54.733 54.840 -0.013 0.000 0.832 68 L CB 0.347 42.369 42.059 -0.062 0.000 1.124 68 L HN 0.630 nan 8.230 nan 0.000 0.454 69 Y N 2.889 123.205 120.300 0.028 0.000 2.361 69 Y HA 0.267 4.813 4.550 -0.006 0.000 0.328 69 Y C -1.879 173.932 175.900 -0.148 0.000 1.044 69 Y CA -1.533 56.542 58.100 -0.042 0.000 1.085 69 Y CB 1.898 40.312 38.460 -0.077 0.000 1.194 69 Y HN 0.379 nan 8.280 nan 0.000 0.438 70 P HA -0.098 nan 4.420 nan 0.000 0.222 70 P C 0.731 177.963 177.300 -0.114 0.000 1.147 70 P CA 1.232 64.258 63.100 -0.123 0.000 0.790 70 P CB 0.484 32.089 31.700 -0.158 0.000 0.780 71 E N -0.704 119.443 120.200 -0.088 0.000 2.331 71 E HA -0.099 4.248 4.350 -0.006 0.000 0.199 71 E C 1.377 177.805 176.600 -0.287 0.000 1.008 71 E CA 0.775 57.079 56.400 -0.159 0.000 0.843 71 E CB -0.815 28.787 29.700 -0.163 0.000 0.761 71 E HN 0.294 nan 8.360 nan 0.000 0.507 72 L N 0.360 121.384 121.223 -0.332 0.000 2.611 72 L HA 0.148 4.485 4.340 -0.006 0.000 0.229 72 L C 0.558 177.468 176.870 0.066 0.000 1.137 72 L CA -0.196 54.507 54.840 -0.228 0.000 0.901 72 L CB 0.117 42.014 42.059 -0.270 0.000 1.098 72 L HN -0.057 nan 8.230 nan 0.000 0.456 73 R N 0.698 121.217 120.500 0.032 0.000 2.679 73 R HA 0.074 4.411 4.340 -0.006 0.000 0.269 73 R C 0.414 176.769 176.300 0.091 0.000 1.076 73 R CA -0.374 55.720 56.100 -0.009 0.000 1.160 73 R CB 0.612 30.797 30.300 -0.192 0.000 1.054 73 R HN -0.058 nan 8.270 nan 0.000 0.507 74 E N 1.630 121.632 120.200 -0.330 0.000 2.428 74 E HA -0.020 4.327 4.350 -0.006 0.000 0.257 74 E C -0.287 176.261 176.600 -0.088 0.000 1.197 74 E CA -0.105 56.213 56.400 -0.138 0.000 0.974 74 E CB 0.446 29.988 29.700 -0.265 0.000 0.976 74 E HN 0.434 nan 8.360 nan 0.000 0.463 75 I N 1.952 122.089 120.570 -0.723 0.000 2.754 75 I HA -0.023 4.143 4.170 -0.006 0.000 0.285 75 I C 0.134 175.762 176.117 -0.815 0.000 1.166 75 I CA -0.009 60.669 61.300 -1.037 0.000 1.417 75 I CB 0.396 37.427 38.000 -1.614 0.000 1.382 75 I HN 0.589 nan 8.210 nan 0.000 0.588 76 H N 7.184 125.668 119.070 -0.976 0.000 2.846 76 H HA 0.132 4.685 4.556 -0.006 0.000 0.278 76 H C -0.097 174.785 175.328 -0.743 0.000 1.117 76 H CA -0.506 54.778 56.048 -1.273 0.000 1.406 76 H CB 0.511 29.152 29.762 -1.868 0.000 1.445 76 H HN 0.634 nan 8.280 nan 0.000 0.469 77 F N 3.775 123.573 119.950 -0.254 0.000 2.748 77 F HA 0.048 4.572 4.527 -0.006 0.000 0.299 77 F C 2.041 177.615 175.800 -0.377 0.000 1.154 77 F CA 0.878 58.756 58.000 -0.203 0.000 1.446 77 F CB -0.294 38.686 39.000 -0.033 0.000 1.112 77 F HN 0.969 nan 8.300 nan 0.000 0.584 78 G N 1.075 109.545 108.800 -0.550 0.000 2.622 78 G HA2 -0.396 3.561 3.960 -0.006 0.000 0.307 78 G HA3 -0.396 3.561 3.960 -0.006 0.000 0.307 78 G C 1.430 176.232 174.900 -0.163 0.000 1.226 78 G CA 0.655 45.446 45.100 -0.515 0.000 0.997 78 G HN 0.555 nan 8.290 nan 0.000 0.551 79 A N -0.582 122.147 122.820 -0.152 0.000 2.125 79 A HA 0.291 4.607 4.320 -0.006 0.000 0.219 79 A C 2.486 180.017 177.584 -0.088 0.000 1.156 79 A CA 2.029 54.013 52.037 -0.088 0.000 0.671 79 A CB -0.322 18.624 19.000 -0.090 0.000 0.794 79 A HN 0.865 nan 8.150 nan 0.000 0.459 80 L N -0.124 121.030 121.223 -0.116 0.000 2.554 80 L HA 0.023 4.360 4.340 -0.006 0.000 0.226 80 L C 0.216 177.029 176.870 -0.095 0.000 1.137 80 L CA -0.192 54.564 54.840 -0.140 0.000 0.863 80 L CB -0.307 41.638 42.059 -0.191 0.000 0.985 80 L HN 0.271 nan 8.230 nan 0.000 0.451 81 E N 1.130 121.357 120.200 0.046 0.000 2.558 81 E HA 0.006 4.352 4.350 -0.006 0.000 0.255 81 E C 1.179 177.806 176.600 0.045 0.000 0.968 81 E CA 1.045 57.538 56.400 0.155 0.000 0.939 81 E CB 0.603 30.466 29.700 0.272 0.000 0.921 81 E HN 0.376 nan 8.360 nan 0.000 0.477 82 G N 2.354 111.078 108.800 -0.126 0.000 2.205 82 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.261 82 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.261 82 G C 0.523 175.083 174.900 -0.566 0.000 0.980 82 G CA 0.250 44.958 45.100 -0.654 0.000 0.632 82 G HN 0.819 nan 8.290 nan 0.000 0.533 83 A N 0.253 122.860 122.820 -0.355 0.000 2.407 83 A HA 0.676 4.993 4.320 -0.006 0.000 0.248 83 A C 0.723 178.129 177.584 -0.298 0.000 1.082 83 A CA -0.108 51.762 52.037 -0.278 0.000 0.785 83 A CB 0.341 19.212 19.000 -0.215 0.000 1.020 83 A HN 0.871 nan 8.150 nan 0.000 0.489 84 L N 2.824 123.914 121.223 -0.222 0.000 2.410 84 L HA -0.019 4.317 4.340 -0.006 0.000 0.273 84 L C 1.484 178.301 176.870 -0.089 0.000 1.152 84 L CA -0.278 54.469 54.840 -0.154 0.000 0.855 84 L CB 0.686 42.678 42.059 -0.112 0.000 1.129 84 L HN 1.057 nan 8.230 nan 0.000 0.463 85 W N 4.223 125.414 121.300 -0.183 0.000 2.318 85 W HA -0.254 4.403 4.660 -0.005 0.000 0.313 85 W C 1.803 178.269 176.519 -0.087 0.000 1.221 85 W CA 2.184 59.444 57.345 -0.141 0.000 1.266 85 W CB 0.094 29.483 29.460 -0.119 0.000 1.150 85 W HN 0.901 nan 8.180 nan 0.000 0.496 86 E N 0.119 120.315 120.200 -0.006 0.000 2.114 86 E HA -0.295 4.052 4.350 -0.006 0.000 0.199 86 E C 1.843 178.340 176.600 -0.172 0.000 1.008 86 E CA 2.808 59.166 56.400 -0.071 0.000 0.810 86 E CB -0.525 29.187 29.700 0.020 0.000 0.739 86 E HN 0.248 nan 8.360 nan 0.000 0.456 87 T N -1.225 113.234 114.554 -0.158 0.000 3.107 87 T HA 0.145 4.492 4.350 -0.006 0.000 0.249 87 T C 0.619 175.222 174.700 -0.163 0.000 1.096 87 T CA -0.492 61.525 62.100 -0.139 0.000 1.012 87 T CB 0.022 68.831 68.868 -0.099 0.000 0.977 87 T HN -0.045 nan 8.240 nan 0.000 0.527 88 L N 3.191 124.258 121.223 -0.261 0.000 2.490 88 L HA 0.237 4.574 4.340 -0.006 0.000 0.274 88 L C 0.605 177.387 176.870 -0.146 0.000 1.201 88 L CA -0.039 54.671 54.840 -0.217 0.000 0.869 88 L CB 0.207 42.020 42.059 -0.410 0.000 1.123 88 L HN 0.309 nan 8.230 nan 0.000 0.484 89 D N 5.641 126.048 120.400 0.011 0.000 2.488 89 D HA -0.034 4.603 4.640 -0.006 0.000 0.238 89 D C -1.705 174.534 176.300 -0.102 0.000 1.138 89 D CA -1.070 52.904 54.000 -0.044 0.000 0.873 89 D CB 1.483 42.251 40.800 -0.054 0.000 1.183 89 D HN 0.350 nan 8.370 nan 0.000 0.458 90 P HA -0.207 nan 4.420 nan 0.000 0.217 90 P C 1.242 178.482 177.300 -0.101 0.000 1.151 90 P CA 1.843 64.876 63.100 -0.112 0.000 0.849 90 P CB 0.006 31.655 31.700 -0.085 0.000 0.787 91 R N -1.916 118.489 120.500 -0.159 0.000 2.091 91 R HA -0.187 4.150 4.340 -0.006 0.000 0.238 91 R C 1.825 178.066 176.300 -0.099 0.000 1.136 91 R CA 1.634 57.626 56.100 -0.180 0.000 0.959 91 R CB -1.667 28.438 30.300 -0.326 0.000 0.856 91 R HN 0.186 nan 8.270 nan 0.000 0.437 92 Y N 1.431 121.743 120.300 0.019 0.000 2.220 92 Y HA 0.051 4.598 4.550 -0.006 0.000 0.291 92 Y C 2.355 178.235 175.900 -0.034 0.000 1.129 92 Y CA 0.650 58.809 58.100 0.098 0.000 1.161 92 Y CB -0.264 38.258 38.460 0.103 0.000 0.997 92 Y HN -0.019 nan 8.280 nan 0.000 0.522 93 K N 0.259 120.630 120.400 -0.049 0.000 2.009 93 K HA -0.269 4.048 4.320 -0.006 0.000 0.210 93 K C 2.110 178.742 176.600 0.054 0.000 1.049 93 K CA 1.901 58.044 56.287 -0.239 0.000 0.929 93 K CB -0.253 32.021 32.500 -0.377 0.000 0.714 93 K HN 0.377 nan 8.250 nan 0.000 0.440 94 E N 0.351 120.580 120.200 0.049 0.000 2.077 94 E HA -0.192 4.155 4.350 -0.006 0.000 0.193 94 E C 1.912 178.589 176.600 0.128 0.000 0.989 94 E CA 1.006 57.461 56.400 0.090 0.000 0.800 94 E CB -0.023 29.707 29.700 0.050 0.000 0.746 94 E HN 0.322 nan 8.360 nan 0.000 0.452 95 A N 0.950 123.855 122.820 0.141 0.000 1.908 95 A HA -0.173 4.144 4.320 -0.006 0.000 0.218 95 A C 2.180 179.839 177.584 0.126 0.000 1.181 95 A CA 1.245 53.387 52.037 0.174 0.000 0.627 95 A CB -0.631 18.561 19.000 0.320 0.000 0.818 95 A HN 0.301 nan 8.150 nan 0.000 0.445 96 L N -0.817 120.459 121.223 0.087 0.000 2.109 96 L HA -0.104 4.232 4.340 -0.006 0.000 0.207 96 L C 2.532 179.564 176.870 0.271 0.000 1.086 96 L CA 0.743 55.638 54.840 0.092 0.000 0.760 96 L CB -0.469 41.680 42.059 0.150 0.000 0.910 96 L HN 0.363 nan 8.230 nan 0.000 0.437 97 L N -0.485 120.913 121.223 0.292 0.000 2.046 97 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 97 L C 2.422 179.412 176.870 0.201 0.000 1.077 97 L CA 1.316 56.300 54.840 0.240 0.000 0.747 97 L CB -0.376 41.825 42.059 0.236 0.000 0.896 97 L HN 0.213 nan 8.230 nan 0.000 0.432 98 R N -0.995 119.624 120.500 0.199 0.000 2.310 98 R HA 0.016 4.353 4.340 -0.006 0.000 0.202 98 R C -0.048 176.423 176.300 0.285 0.000 0.933 98 R CA -0.262 55.952 56.100 0.191 0.000 1.054 98 R CB 0.081 30.466 30.300 0.143 0.000 0.985 98 R HN 0.022 nan 8.270 nan 0.000 0.489 99 F N 2.477 122.479 119.950 0.086 0.000 2.866 99 F HA -0.326 4.198 4.527 -0.006 0.000 0.254 99 F C -0.303 175.570 175.800 0.121 0.000 1.009 99 F CA 1.087 59.144 58.000 0.094 0.000 0.907 99 F CB -0.967 38.093 39.000 0.100 0.000 0.859 99 F HN 0.262 nan 8.300 nan 0.000 0.842 100 Q N 0.143 120.003 119.800 0.100 0.000 2.527 100 Q HA 0.557 4.893 4.340 -0.006 0.000 0.280 100 Q C 0.275 176.346 176.000 0.118 0.000 0.977 100 Q CA -0.820 55.040 55.803 0.095 0.000 0.837 100 Q CB 1.565 30.377 28.738 0.125 0.000 1.454 100 Q HN 1.091 nan 8.270 nan 0.000 0.387 101 G N 1.357 110.222 108.800 0.108 0.000 2.386 101 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.295 101 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.295 101 G C -0.982 174.044 174.900 0.209 0.000 0.979 101 G CA 0.670 45.845 45.100 0.125 0.000 1.193 101 G HN 0.577 nan 8.290 nan 0.000 0.508 102 F N 2.208 122.169 119.950 0.019 0.000 2.427 102 F HA 0.645 5.169 4.527 -0.006 0.000 0.348 102 F C -0.241 175.586 175.800 0.045 0.000 1.125 102 F CA -1.886 56.149 58.000 0.059 0.000 0.989 102 F CB 1.477 40.474 39.000 -0.006 0.000 1.165 102 F HN 0.237 nan 8.300 nan 0.000 0.442 103 H N 7.584 126.397 119.070 -0.427 0.000 2.761 103 H HA 0.352 4.904 4.556 -0.006 0.000 0.263 103 H C -2.790 172.251 175.328 -0.478 0.000 1.292 103 H CA -2.162 53.621 56.048 -0.442 0.000 1.540 103 H CB 1.157 30.806 29.762 -0.188 0.000 1.569 103 H HN 0.408 nan 8.280 nan 0.000 0.510 104 P HA 0.213 nan 4.420 nan 0.000 0.276 104 P C -2.864 174.303 177.300 -0.223 0.000 1.230 104 P CA -1.499 61.315 63.100 -0.477 0.000 0.776 104 P CB 0.902 32.212 31.700 -0.649 0.000 0.888 105 P HA 0.062 nan 4.420 nan 0.000 0.265 105 P C 1.122 178.321 177.300 -0.169 0.000 1.193 105 P CA 1.089 64.108 63.100 -0.135 0.000 0.765 105 P CB -0.006 31.643 31.700 -0.086 0.000 0.823 106 G N 1.680 110.389 108.800 -0.150 0.000 2.168 106 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.263 106 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.263 106 G C 0.572 175.252 174.900 -0.365 0.000 0.977 106 G CA 0.109 45.107 45.100 -0.171 0.000 0.659 106 G HN 0.896 nan 8.290 nan 0.000 0.533 107 G N -1.083 107.467 108.800 -0.416 0.000 3.119 107 G HA2 0.662 4.619 3.960 -0.006 0.000 0.206 107 G HA3 0.662 4.619 3.960 -0.006 0.000 0.206 107 G C -0.661 173.970 174.900 -0.448 0.000 1.313 107 G CA 0.195 44.863 45.100 -0.720 0.000 1.010 107 G HN 0.498 nan 8.290 nan 0.000 0.578 108 E N -0.143 119.757 120.200 -0.501 0.000 2.171 108 E HA 0.475 4.821 4.350 -0.006 0.000 0.271 108 E C 0.247 176.567 176.600 -0.467 0.000 0.916 108 E CA -0.584 55.592 56.400 -0.373 0.000 0.774 108 E CB 1.321 30.847 29.700 -0.291 0.000 1.128 108 E HN 0.531 nan 8.360 nan 0.000 0.403 109 S N 3.560 118.902 115.700 -0.596 0.000 2.593 109 S HA 0.025 4.491 4.470 -0.006 0.000 0.269 109 S C 1.079 175.548 174.600 -0.217 0.000 1.334 109 S CA -0.698 57.127 58.200 -0.624 0.000 1.015 109 S CB 1.161 63.887 63.200 -0.789 0.000 0.912 109 S HN 0.667 nan 8.310 nan 0.000 0.541 110 L N 2.428 123.603 121.223 -0.081 0.000 2.083 110 L HA -0.035 4.302 4.340 -0.006 0.000 0.209 110 L C 2.504 179.375 176.870 0.001 0.000 1.083 110 L CA 1.948 56.778 54.840 -0.017 0.000 0.752 110 L CB -1.258 40.739 42.059 -0.103 0.000 0.899 110 L HN 0.875 nan 8.230 nan 0.000 0.433 111 S N -0.382 115.302 115.700 -0.028 0.000 2.368 111 S HA -0.153 4.314 4.470 -0.006 0.000 0.225 111 S C 2.070 176.667 174.600 -0.005 0.000 1.030 111 S CA 1.140 59.341 58.200 0.001 0.000 0.999 111 S CB -0.545 62.659 63.200 0.007 0.000 0.844 111 S HN 0.668 nan 8.310 nan 0.000 0.459 112 A N 0.746 123.549 122.820 -0.029 0.000 1.930 112 A HA -0.009 4.307 4.320 -0.006 0.000 0.217 112 A C 1.867 179.467 177.584 0.028 0.000 1.175 112 A CA 1.142 53.173 52.037 -0.009 0.000 0.627 112 A CB -0.729 18.248 19.000 -0.039 0.000 0.815 112 A HN 0.494 nan 8.150 nan 0.000 0.443 113 F N 0.903 120.771 119.950 -0.137 0.000 2.075 113 F HA -0.190 4.334 4.527 -0.006 0.000 0.297 113 F C 2.387 178.060 175.800 -0.213 0.000 1.113 113 F CA 2.185 60.098 58.000 -0.145 0.000 1.218 113 F CB -0.728 38.172 39.000 -0.166 0.000 0.984 113 F HN 0.322 nan 8.300 nan 0.000 0.472 114 Q N -0.029 119.551 119.800 -0.367 0.000 2.061 114 Q HA -0.261 4.076 4.340 -0.006 0.000 0.204 114 Q C 2.313 177.955 176.000 -0.597 0.000 0.984 114 Q CA 2.010 57.377 55.803 -0.727 0.000 0.846 114 Q CB -0.484 28.099 28.738 -0.259 0.000 0.902 114 Q HN 0.604 nan 8.270 nan 0.000 0.421 115 E N 0.892 120.986 120.200 -0.175 0.000 2.058 115 E HA -0.274 4.072 4.350 -0.006 0.000 0.194 115 E C 2.101 178.665 176.600 -0.061 0.000 0.997 115 E CA 1.195 57.583 56.400 -0.021 0.000 0.801 115 E CB 0.008 29.724 29.700 0.028 0.000 0.746 115 E HN 0.186 nan 8.360 nan 0.000 0.450 116 R N 0.118 120.551 120.500 -0.112 0.000 2.073 116 R HA -0.139 4.198 4.340 -0.006 0.000 0.234 116 R C 2.261 178.479 176.300 -0.138 0.000 1.134 116 R CA 1.714 57.771 56.100 -0.072 0.000 0.952 116 R CB -0.339 29.949 30.300 -0.021 0.000 0.850 116 R HN 0.081 nan 8.270 nan 0.000 0.433 117 V N 0.707 120.388 119.914 -0.388 0.000 2.295 117 V HA -0.209 3.907 4.120 -0.006 0.000 0.246 117 V C 2.136 178.121 176.094 -0.183 0.000 1.049 117 V CA 1.750 63.794 62.300 -0.426 0.000 1.024 117 V CB -0.608 30.708 31.823 -0.845 0.000 0.648 117 V HN 0.252 nan 8.190 nan 0.000 0.447 118 F N 0.307 120.200 119.950 -0.095 0.000 2.234 118 F HA -0.028 4.495 4.527 -0.006 0.000 0.299 118 F C 2.473 178.291 175.800 0.030 0.000 1.087 118 F CA 1.227 59.225 58.000 -0.004 0.000 1.340 118 F CB -0.888 38.183 39.000 0.119 0.000 1.031 118 F HN 0.047 nan 8.300 nan 0.000 0.500 119 R N -0.411 120.195 120.500 0.177 0.000 2.092 119 R HA -0.184 4.153 4.340 -0.006 0.000 0.231 119 R C 2.312 178.637 176.300 0.042 0.000 1.119 119 R CA 1.235 57.398 56.100 0.106 0.000 0.970 119 R CB -0.636 29.711 30.300 0.078 0.000 0.864 119 R HN 0.256 nan 8.270 nan 0.000 0.440 120 F N 1.237 121.125 119.950 -0.104 0.000 2.102 120 F HA -0.135 4.389 4.527 -0.006 0.000 0.298 120 F C 1.734 177.400 175.800 -0.224 0.000 1.105 120 F CA 1.414 59.291 58.000 -0.205 0.000 1.239 120 F CB -0.174 38.676 39.000 -0.250 0.000 0.991 120 F HN -0.033 nan 8.300 nan 0.000 0.474 121 L N 0.145 121.296 121.223 -0.119 0.000 2.083 121 L HA -0.218 4.118 4.340 -0.006 0.000 0.209 121 L C 2.511 179.283 176.870 -0.163 0.000 1.083 121 L CA 1.904 56.587 54.840 -0.261 0.000 0.752 121 L CB -0.952 40.834 42.059 -0.456 0.000 0.899 121 L HN 0.285 nan 8.230 nan 0.000 0.433 122 E N 0.620 120.811 120.200 -0.015 0.000 2.153 122 E HA -0.187 4.160 4.350 -0.006 0.000 0.194 122 E C 2.101 178.643 176.600 -0.096 0.000 0.988 122 E CA 1.135 57.554 56.400 0.033 0.000 0.811 122 E CB -0.083 29.660 29.700 0.070 0.000 0.746 122 E HN 0.474 nan 8.360 nan 0.000 0.466 123 G N 1.005 109.664 108.800 -0.234 0.000 2.534 123 G HA2 -0.060 3.896 3.960 -0.006 0.000 0.217 123 G HA3 -0.060 3.896 3.960 -0.006 0.000 0.217 123 G C 0.753 175.442 174.900 -0.352 0.000 1.128 123 G CA -0.158 44.766 45.100 -0.293 0.000 0.784 123 G HN 0.110 nan 8.290 nan 0.000 0.542 124 L N 0.911 121.882 121.223 -0.421 0.000 2.462 124 L HA 0.143 4.479 4.340 -0.006 0.000 0.272 124 L C 1.297 178.085 176.870 -0.137 0.000 1.166 124 L CA -0.488 54.145 54.840 -0.345 0.000 0.880 124 L CB 0.958 42.819 42.059 -0.330 0.000 1.142 124 L HN -0.037 nan 8.230 nan 0.000 0.473 125 K N 2.596 122.950 120.400 -0.076 0.000 2.356 125 K HA 0.336 4.652 4.320 -0.006 0.000 0.195 125 K C 0.236 176.851 176.600 0.025 0.000 1.037 125 K CA 0.290 56.568 56.287 -0.014 0.000 1.014 125 K CB 0.569 33.071 32.500 0.003 0.000 0.815 125 K HN 0.688 nan 8.250 nan 0.000 0.507 126 A N 1.041 123.891 122.820 0.049 0.000 2.599 126 A HA 0.550 4.867 4.320 -0.006 0.000 0.290 126 A C -2.898 174.751 177.584 0.108 0.000 1.101 126 A CA -1.287 50.796 52.037 0.076 0.000 0.674 126 A CB 0.724 19.772 19.000 0.081 0.000 1.277 126 A HN -0.182 nan 8.150 nan 0.000 0.419 127 P HA 0.382 nan 4.420 nan 0.000 0.264 127 P C -0.276 177.132 177.300 0.179 0.000 1.179 127 P CA 1.013 64.206 63.100 0.154 0.000 0.763 127 P CB 0.678 32.471 31.700 0.155 0.000 0.806 128 A N 2.085 125.032 122.820 0.213 0.000 2.610 128 A HA 0.589 4.905 4.320 -0.006 0.000 0.291 128 A C -1.408 176.294 177.584 0.197 0.000 1.086 128 A CA -0.518 51.658 52.037 0.232 0.000 0.677 128 A CB 1.021 20.270 19.000 0.416 0.000 1.278 128 A HN 0.255 nan 8.150 nan 0.000 0.414 129 V N 1.127 121.096 119.914 0.090 0.000 2.435 129 V HA 0.503 4.620 4.120 -0.006 0.000 0.290 129 V C -0.571 175.472 176.094 -0.084 0.000 1.030 129 V CA -0.239 62.005 62.300 -0.095 0.000 0.881 129 V CB 1.102 32.667 31.823 -0.429 0.000 0.983 129 V HN 0.625 nan 8.190 nan 0.000 0.445 130 L N 5.226 126.364 121.223 -0.140 0.000 2.316 130 L HA 0.545 4.882 4.340 -0.006 0.000 0.280 130 L C -0.971 175.744 176.870 -0.259 0.000 1.006 130 L CA -0.266 54.550 54.840 -0.041 0.000 0.836 130 L CB 1.229 43.324 42.059 0.060 0.000 1.221 130 L HN 0.445 nan 8.230 nan 0.000 0.418 131 F N 2.066 122.014 119.950 -0.004 0.000 2.413 131 F HA 0.456 4.979 4.527 -0.007 0.000 0.359 131 F C 0.829 176.608 175.800 -0.034 0.000 1.122 131 F CA 0.213 58.190 58.000 -0.040 0.000 1.160 131 F CB 1.474 40.439 39.000 -0.059 0.000 1.146 131 F HN 0.473 nan 8.300 nan 0.000 0.514 132 T N 2.067 116.644 114.554 0.037 0.000 2.565 132 T HA 0.431 4.777 4.350 -0.006 0.000 0.253 132 T C -0.991 173.623 174.700 -0.144 0.000 0.868 132 T CA -0.482 61.622 62.100 0.007 0.000 1.213 132 T CB 0.723 69.634 68.868 0.071 0.000 1.518 132 T HN 0.497 nan 8.240 nan 0.000 0.474 133 H N -1.123 118.047 119.070 0.166 0.000 2.771 133 H HA 0.396 4.949 4.556 -0.005 0.000 0.367 133 H C 1.301 176.672 175.328 0.072 0.000 1.172 133 H CA -0.211 55.933 56.048 0.160 0.000 1.186 133 H CB 1.575 31.498 29.762 0.269 0.000 1.790 133 H HN 0.831 nan 8.280 nan 0.000 0.556 134 G N 0.492 109.370 108.800 0.131 0.000 2.469 134 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.219 134 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.219 134 G C 1.600 176.591 174.900 0.151 0.000 1.150 134 G CA 0.948 46.095 45.100 0.078 0.000 0.763 134 G HN 0.675 nan 8.290 nan 0.000 0.561 135 G N 0.007 108.955 108.800 0.246 0.000 2.422 135 G HA2 -0.062 3.894 3.960 -0.006 0.000 0.218 135 G HA3 -0.062 3.894 3.960 -0.006 0.000 0.218 135 G C 1.738 176.946 174.900 0.514 0.000 1.140 135 G CA 1.123 46.429 45.100 0.343 0.000 0.775 135 G HN 0.351 nan 8.290 nan 0.000 0.545 136 V N 0.485 120.667 119.914 0.446 0.000 2.323 136 V HA -0.132 3.984 4.120 -0.006 0.000 0.244 136 V C 2.987 179.137 176.094 0.093 0.000 1.041 136 V CA 1.306 63.749 62.300 0.239 0.000 1.025 136 V CB -0.297 31.628 31.823 0.170 0.000 0.656 136 V HN 0.234 nan 8.190 nan 0.000 0.451 137 V N 0.135 120.096 119.914 0.080 0.000 2.407 137 V HA -0.274 3.842 4.120 -0.006 0.000 0.248 137 V C 2.564 178.660 176.094 0.004 0.000 1.055 137 V CA 2.400 64.709 62.300 0.013 0.000 1.049 137 V CB -0.804 31.014 31.823 -0.008 0.000 0.662 137 V HN 0.491 nan 8.190 nan 0.000 0.455 138 R N 0.142 120.648 120.500 0.010 0.000 2.081 138 R HA -0.146 4.190 4.340 -0.006 0.000 0.235 138 R C 2.347 178.549 176.300 -0.164 0.000 1.131 138 R CA 1.599 57.630 56.100 -0.115 0.000 0.960 138 R CB -0.447 29.748 30.300 -0.176 0.000 0.856 138 R HN 0.479 nan 8.270 nan 0.000 0.436 139 A N 0.264 123.105 122.820 0.036 0.000 1.908 139 A HA -0.127 4.189 4.320 -0.006 0.000 0.218 139 A C 2.256 180.012 177.584 0.288 0.000 1.181 139 A CA 1.725 53.891 52.037 0.215 0.000 0.627 139 A CB -0.586 18.528 19.000 0.189 0.000 0.818 139 A HN 0.238 nan 8.150 nan 0.000 0.445 140 V N 0.065 120.096 119.914 0.195 0.000 2.307 140 V HA -0.234 3.882 4.120 -0.006 0.000 0.245 140 V C 2.576 178.788 176.094 0.196 0.000 1.045 140 V CA 1.892 64.326 62.300 0.223 0.000 1.024 140 V CB -0.749 31.075 31.823 0.002 0.000 0.651 140 V HN 0.566 nan 8.190 nan 0.000 0.449 141 L N -0.584 120.682 121.223 0.072 0.000 2.046 141 L HA -0.180 4.156 4.340 -0.006 0.000 0.208 141 L C 2.801 179.684 176.870 0.022 0.000 1.077 141 L CA 1.695 56.552 54.840 0.030 0.000 0.747 141 L CB -0.628 41.414 42.059 -0.028 0.000 0.896 141 L HN 0.244 nan 8.230 nan 0.000 0.432 142 R N -0.070 120.422 120.500 -0.014 0.000 2.096 142 R HA -0.121 4.216 4.340 -0.006 0.000 0.235 142 R C 2.381 178.719 176.300 0.064 0.000 1.127 142 R CA 1.274 57.361 56.100 -0.020 0.000 0.968 142 R CB -0.436 29.785 30.300 -0.132 0.000 0.861 142 R HN 0.346 nan 8.270 nan 0.000 0.440 143 A N 0.929 123.837 122.820 0.146 0.000 2.015 143 A HA -0.058 4.258 4.320 -0.006 0.000 0.219 143 A C 1.852 179.450 177.584 0.025 0.000 1.163 143 A CA 0.950 53.058 52.037 0.118 0.000 0.646 143 A CB -0.231 18.872 19.000 0.171 0.000 0.806 143 A HN 0.189 nan 8.150 nan 0.000 0.448 144 L N -0.927 120.330 121.223 0.056 0.000 2.627 144 L HA 0.218 4.555 4.340 -0.006 0.000 0.232 144 L C 1.440 178.301 176.870 -0.015 0.000 1.150 144 L CA 0.425 55.263 54.840 -0.002 0.000 0.917 144 L CB -0.300 41.784 42.059 0.041 0.000 1.104 144 L HN 0.559 nan 8.230 nan 0.000 0.445 145 G N 0.361 109.158 108.800 -0.004 0.000 2.147 145 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.244 145 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.244 145 G C -0.012 174.880 174.900 -0.014 0.000 1.005 145 G CA -0.009 45.085 45.100 -0.011 0.000 0.713 145 G HN 0.487 nan 8.290 nan 0.000 0.515 146 E N -0.558 119.632 120.200 -0.017 0.000 2.359 146 E HA 0.433 4.779 4.350 -0.006 0.000 0.266 146 E C -0.913 175.664 176.600 -0.039 0.000 0.920 146 E CA -1.102 55.282 56.400 -0.026 0.000 0.788 146 E CB 1.368 31.051 29.700 -0.028 0.000 1.279 146 E HN 0.133 nan 8.360 nan 0.000 0.438 147 D N -0.298 120.077 120.400 -0.042 0.000 2.458 147 D HA 0.105 4.741 4.640 -0.006 0.000 0.243 147 D C 0.582 176.838 176.300 -0.073 0.000 1.146 147 D CA 0.436 54.402 54.000 -0.057 0.000 0.877 147 D CB 0.705 41.477 40.800 -0.047 0.000 1.176 147 D HN 0.552 nan 8.370 nan 0.000 0.461 148 G N 3.395 112.131 108.800 -0.108 0.000 3.434 148 G HA2 0.159 4.116 3.960 -0.006 0.000 0.258 148 G HA3 0.159 4.116 3.960 -0.006 0.000 0.258 148 G C 0.219 175.059 174.900 -0.100 0.000 1.128 148 G CA -0.294 44.736 45.100 -0.116 0.000 0.792 148 G HN 0.430 nan 8.290 nan 0.000 0.539 149 L N 1.800 122.971 121.223 -0.087 0.000 2.265 149 L HA 0.562 4.898 4.340 -0.006 0.000 0.288 149 L C -0.028 176.806 176.870 -0.060 0.000 1.058 149 L CA -0.831 53.963 54.840 -0.076 0.000 0.809 149 L CB 1.435 43.444 42.059 -0.083 0.000 1.179 149 L HN -0.014 nan 8.230 nan 0.000 0.429 150 V N 1.693 121.574 119.914 -0.054 0.000 2.962 150 V HA 0.691 4.807 4.120 -0.006 0.000 0.313 150 V C -2.660 173.408 176.094 -0.044 0.000 1.099 150 V CA -2.364 59.908 62.300 -0.045 0.000 0.971 150 V CB 1.769 33.566 31.823 -0.043 0.000 1.028 150 V HN 0.477 nan 8.190 nan 0.000 0.430 151 P HA 0.416 nan 4.420 nan 0.000 0.272 151 P C -2.798 174.483 177.300 -0.032 0.000 1.230 151 P CA -1.290 61.793 63.100 -0.027 0.000 0.788 151 P CB -0.231 31.462 31.700 -0.013 0.000 0.949 152 P HA 0.088 nan 4.420 nan 0.000 0.269 152 P C 0.748 178.047 177.300 -0.003 0.000 1.209 152 P CA 0.967 64.044 63.100 -0.039 0.000 0.776 152 P CB 0.161 31.859 31.700 -0.003 0.000 0.876 153 G N 1.155 109.959 108.800 0.007 0.000 2.179 153 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.257 153 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.257 153 G C 0.273 175.200 174.900 0.046 0.000 1.010 153 G CA 0.439 45.569 45.100 0.050 0.000 0.736 153 G HN 0.799 nan 8.290 nan 0.000 0.513 154 S N -1.133 114.579 115.700 0.019 0.000 2.739 154 S HA 0.987 5.454 4.470 -0.006 0.000 0.306 154 S C 0.008 174.619 174.600 0.019 0.000 1.115 154 S CA 0.380 58.595 58.200 0.024 0.000 0.985 154 S CB 2.749 65.953 63.200 0.006 0.000 1.133 154 S HN 1.972 nan 8.310 nan 0.000 0.541 155 A N -0.007 122.834 122.820 0.035 0.000 2.566 155 A HA 0.884 5.201 4.320 -0.006 0.000 0.292 155 A C -0.649 176.932 177.584 -0.005 0.000 1.112 155 A CA -0.429 51.629 52.037 0.035 0.000 0.707 155 A CB 1.390 20.469 19.000 0.132 0.000 1.302 155 A HN 2.090 nan 8.150 nan 0.000 0.409 156 V N -2.642 117.230 119.914 -0.070 0.000 2.888 156 V HA 0.947 5.064 4.120 -0.006 0.000 0.309 156 V C -0.282 175.580 176.094 -0.388 0.000 1.114 156 V CA -0.287 61.899 62.300 -0.190 0.000 0.940 156 V CB 1.155 32.897 31.823 -0.135 0.000 1.021 156 V HN 2.162 nan 8.190 nan 0.000 0.426 157 A N 3.492 125.917 122.820 -0.659 0.000 2.330 157 A HA 1.006 5.323 4.320 -0.006 0.000 0.327 157 A C -0.280 177.020 177.584 -0.474 0.000 1.155 157 A CA -0.185 51.268 52.037 -0.975 0.000 0.803 157 A CB 1.651 19.533 19.000 -1.863 0.000 1.208 157 A HN 2.394 nan 8.150 nan 0.000 0.477 158 V N -0.706 119.028 119.914 -0.300 0.000 3.040 158 V HA 0.755 4.871 4.120 -0.006 0.000 0.312 158 V C -1.123 174.957 176.094 -0.023 0.000 1.115 158 V CA -0.828 61.412 62.300 -0.101 0.000 0.998 158 V CB 2.141 33.987 31.823 0.038 0.000 1.042 158 V HN 0.768 nan 8.190 nan 0.000 0.433 159 D N 3.248 123.656 120.400 0.013 0.000 2.485 159 D HA 0.185 4.821 4.640 -0.006 0.000 0.229 159 D C -0.494 175.851 176.300 0.075 0.000 1.101 159 D CA -0.411 53.609 54.000 0.034 0.000 0.906 159 D CB 0.504 41.297 40.800 -0.011 0.000 1.019 159 D HN 0.773 nan 8.370 nan 0.000 0.516 160 W N 5.925 127.187 121.300 -0.062 0.000 2.266 160 W HA 0.281 4.937 4.660 -0.006 0.000 0.317 160 W C -2.175 174.303 176.519 -0.067 0.000 1.310 160 W CA -1.761 55.545 57.345 -0.067 0.000 1.207 160 W CB 1.573 31.003 29.460 -0.051 0.000 1.199 160 W HN 0.347 nan 8.180 nan 0.000 0.544 161 P HA 0.285 nan 4.420 nan 0.000 0.239 161 P C 0.009 176.888 177.300 -0.702 0.000 1.880 161 P CA -0.053 62.154 63.100 -1.488 0.000 1.088 161 P CB 0.451 31.034 31.700 -1.862 0.000 1.721 162 R N 0.778 121.059 120.500 -0.365 0.000 2.140 162 R HA 0.240 4.577 4.340 -0.006 0.000 0.200 162 R C 0.846 177.059 176.300 -0.145 0.000 1.069 162 R CA 0.432 56.395 56.100 -0.228 0.000 1.088 162 R CB 0.351 30.556 30.300 -0.158 0.000 1.012 162 R HN 0.266 nan 8.270 nan 0.000 0.500 163 R N -0.775 119.671 120.500 -0.090 0.000 2.712 163 R HA 0.389 4.725 4.340 -0.006 0.000 0.272 163 R C -1.365 174.915 176.300 -0.033 0.000 1.032 163 R CA -0.858 55.208 56.100 -0.057 0.000 0.874 163 R CB 1.136 31.401 30.300 -0.058 0.000 1.256 163 R HN -0.209 nan 8.270 nan 0.000 0.468 164 V N 2.535 122.426 119.914 -0.039 0.000 2.546 164 V HA 0.208 4.325 4.120 -0.006 0.000 0.284 164 V C 0.940 176.983 176.094 -0.084 0.000 1.050 164 V CA -0.405 61.860 62.300 -0.058 0.000 0.981 164 V CB 1.250 33.041 31.823 -0.054 0.000 0.990 164 V HN 0.672 nan 8.190 nan 0.000 0.474 165 L N 4.299 125.441 121.223 -0.134 0.000 2.349 165 L HA 0.411 4.748 4.340 -0.006 0.000 0.200 165 L C 0.328 177.109 176.870 -0.149 0.000 1.064 165 L CA 0.728 55.483 54.840 -0.141 0.000 0.821 165 L CB 0.609 42.557 42.059 -0.185 0.000 1.027 165 L HN 0.491 nan 8.230 nan 0.000 0.476 166 V N -0.284 119.501 119.914 -0.216 0.000 3.167 166 V HA 0.426 4.542 4.120 -0.006 0.000 0.293 166 V C -1.592 174.395 176.094 -0.178 0.000 1.379 166 V CA -0.657 61.541 62.300 -0.170 0.000 1.019 166 V CB 2.624 34.356 31.823 -0.152 0.000 1.115 166 V HN 0.148 nan 8.190 nan 0.000 0.442 167 R N 3.856 124.299 120.500 -0.095 0.000 2.437 167 R HA 0.684 5.020 4.340 -0.006 0.000 0.310 167 R C -1.604 174.685 176.300 -0.019 0.000 0.955 167 R CA -0.759 55.301 56.100 -0.067 0.000 0.851 167 R CB 2.042 32.312 30.300 -0.049 0.000 1.161 167 R HN 0.495 nan 8.270 nan 0.000 0.446 168 L N 2.334 123.565 121.223 0.013 0.000 2.343 168 L HA 0.668 5.004 4.340 -0.006 0.000 0.278 168 L C -1.211 175.690 176.870 0.053 0.000 0.996 168 L CA -0.274 54.603 54.840 0.062 0.000 0.831 168 L CB 1.716 43.863 42.059 0.147 0.000 1.232 168 L HN 0.794 nan 8.230 nan 0.000 0.413 169 A N 5.918 128.762 122.820 0.041 0.000 2.386 169 A HA 0.868 5.185 4.320 -0.006 0.000 0.311 169 A C -1.432 176.176 177.584 0.039 0.000 1.068 169 A CA -0.558 51.499 52.037 0.034 0.000 0.743 169 A CB 1.142 20.152 19.000 0.018 0.000 1.258 169 A HN 0.699 nan 8.150 nan 0.000 0.429 170 L N 1.421 122.668 121.223 0.040 0.000 2.333 170 L HA 0.541 4.878 4.340 -0.006 0.000 0.269 170 L C -0.702 176.186 176.870 0.031 0.000 1.010 170 L CA -1.003 53.860 54.840 0.039 0.000 0.818 170 L CB 2.057 44.145 42.059 0.047 0.000 1.306 170 L HN 0.631 nan 8.230 nan 0.000 0.430 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.812 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683